MMsINC Database Search


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MMsINC code: MMs02160749

Type: Ionized
Formula: C₁₇H₁₄ClO₃S-

SMILES:

Clc1ccc(cc1)C(=O)CC(SCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11-17(20)21)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2857 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -5.32207	SlogP: 3.2327	Reactive groups: 0

Topological Properties
Globularity: 0.0949865	Sterimol/B1: 2.16112	Sterimol/B2: 3.71611	Sterimol/B3: 3.97676
Sterimol/B4: 9.02803	Sterimol/L: 15.8416

Surface and Volume Properties
Accessible surface: 572.092	Positive charged surface: 242.666	Negative charged surface: 329.425	Volume: 302.75
Hydrophobic surface: 427.605	Hydrophilic surface: 144.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02160748
MAYBRIDGE-ZINC03126300